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Ring Perception

The algorithm used is in close agreement with that published by Fan, Panaye, Doucet, and Barbu in 1993. (J. Chem. Inf. Comput. Sci. 1993, 33, 657-662)

The functions contained in rings determines the smallest set of smallest rings (SSSR) from a molecule graph.

The aromaticity of the rings is tested using the 4n+2 pi electron rule of Huckel.

Graph Theory

The algorithm relies on some knowledge of graph theory.

The SSSR of a molecule is represented as S(m1,m2,...) where mi are the ring sizes.

An OPEN ACYCLIC NODE is an acyclic atom which is not located between two blocks.

A CLOSED ACYCLIC NODE is an acyclic atom located between two blocks.

Graphical Illustration of the SSSR Algorithm

Huckel Rule of Aromaticity

The algorithm used is in close agreement with that published by Roos-Kozel, and Jorgensen in 1981. (J. Chem. Inf. Comput. Sci. 1981, 21, 101-111)

aro.png

Ring Centroid

\[ XYZ^{c} = {1 \over N} \sum_{i}^{N}XYZ_{i} \]

Ring Normal and Plane

\[ CP = \lambda_{i}P \]

\[ P = P + XYZ^{c} \]

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